3-acetamido-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase ID: 639592
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCNC(=O)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCNC(=O)C
• InChI: InChI=1S/C16H22N2O4/c1-11(19)17-6-5-16(20)18-9-12-7-13-3-4-14(21-2)8-15(13)22-10-12/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: QDJQLISUHBCHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-acetamido-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• Synonyms: N~3~-acetyl-N~1~-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.12026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.044094376
• LogD (pH = 7.4): -0.044094313
• Log P: -0.044094305
• Molar Refractivity: 81.8007 cm^3
• Polarizability: 31.81366 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -2.85
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6